无机卤化物钙钛矿迁移率的高通量计算  

High throughput calculation on mobility of inorganic halide perovskite

作　　者：史力斌[1] 李宁[1] SHI Libin;LI Ning(College of Physical Science and Technology,Bohai University,Jinzhou 121013,China)

机构地区：[1]渤海大学物理科学与技术学院,辽宁锦州121013

出　　处：《渤海大学学报（自然科学版）》2024年第1期53-59,共7页Journal of Bohai University:Natural Science Edition

基　　金：辽宁省教育厅面上项目(No:JYTMS20231623);国家重点研发计划项目(No:2021YFB3802104).

摘　　要：无机卤化物钙钛矿因其具有制备成本低、带隙适中和高迁移率等特点,为生产高效的太阳能电池提供了可能.实验测量材料的电输运特性会存在不确定性,因此有必要通过理论预测迁移率的上限.采用极化光学声子经验模型高效预测了立方相钙钛矿的迁移率.文中对189种ABX_(3)构型的无机卤化物钙钛矿进行高通量筛查,找出了结构稳定、迁移率高的钙钛矿.首先,通过计算容忍因子和分解能,筛选出了稳定的立方相钙钛矿.然后,使用极化光学声子模型计算了51种立方相ABX_(3)构型的电子和空穴迁移率.经过筛选,找到了应变下迁移率最高的立方相钙钛矿.最后,发现在施加2%双轴压缩应变后,KPbI_(3)在平面内的电子迁移率高达μ=704cm^(2)V^(-1)s^(-1),这说明KPbI_(3)显示出优异的电子传输性能.Cubic halide perovskites,with their low fabrication cost,moderate band gap,and high mobility,offer the potential for efficient solar cell production.In the face of the uncertainty of electric transport properties in experimental measurement,it is necessary to predict the upper limit of mobility that they theoretically achieve.In this study,the maximum mobility of cubic perovskites was efficiently predicted using the polar optical phonon empirical model.By conducting a high-throughput screening of 189 ABX configurations of inorganic halide perovskites,materials with high structural stability and mobilitywere identified.Firstly,stable cubic perovskites were selected by calculating the tolerance factor and decomposition energy.Then,the electronic and hole mobilities of 51 cubic ABX,configurations were calculated using the polar optical phonon model.Through the screening process,the cubic perovskite with the highest mobility under strain was identified.It was found that after applying a biaxial compressive strain of 2%,KPbI3 exhibited an exceptional in-plane electron mobility ofμ=704 cm^(2)V^(-1)s^(-1),indicating excellent electron transport performance.

关 键 词：钙钛矿 高通量计算 迁移率 

分 类 号：O469[理学—凝聚态物理]